5-(2-hydroxypropan-2-yl)-3-[[4-[4-[1-(3-methoxypropyl)tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxamide

C28H35N7O3 — CID 176895023

About 5-(2-hydroxypropan-2-yl)-3-[[4-[4-[1-(3-methoxypropyl)tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxamide

5-(2-hydroxypropan-2-yl)-3-[[4-[4-[1-(3-methoxypropyl)tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxamide (PubChem CID 176895023) has the molecular formula C28H35N7O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is 5-(2-hydroxypropan-2-yl)-3-[[4-[4-[1-(3-methoxypropyl)tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-(2-hydroxypropan-2-yl)-3-[[4-[4-[1-(3-methoxypropyl)tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxamide
• PubChem CID: 176895023
• Molecular Formula: C28H35N7O3
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.28
• IUPAC Name: 5-(2-hydroxypropan-2-yl)-3-[[4-[4-[1-(3-methoxypropyl)tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxamide
• SMILES: CCCc1nc(C(C)(C)O)c(C(N)=O)n1Cc1ccc(-c2ccc(-c3nnnn3CCCOC)cc2)cc1
• InChI: InChI=1S/C28H35N7O3/c1-5-7-23-30-25(28(2,3)37)24(26(29)36)34(23)18-19-8-10-20(11-9-19)21-12-14-22(15-13-21)27-31-32-33-35(27)16-6-17-38-4/h8-15,37H,5-7,16-18H2,1-4H3,(H2,29,36)
• InChIKey: YTDKDMLKTYVKKQ-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 133.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxypropan-2-yl)-3-[[4-[4-[1-(3-methoxypropyl)tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxamide?

The IUPAC name of 5-(2-hydroxypropan-2-yl)-3-[[4-[4-[1-(3-methoxypropyl)tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxamide (CID 176895023) is 5-(2-hydroxypropan-2-yl)-3-[[4-[4-[1-(3-methoxypropyl)tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxamide.

What is the SMILES notation for 5-(2-hydroxypropan-2-yl)-3-[[4-[4-[1-(3-methoxypropyl)tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxamide?

The canonical SMILES for 5-(2-hydroxypropan-2-yl)-3-[[4-[4-[1-(3-methoxypropyl)tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxamide is CCCc1nc(C(C)(C)O)c(C(N)=O)n1Cc1ccc(-c2ccc(-c3nnnn3CCCOC)cc2)cc1.

What is the InChIKey of 5-(2-hydroxypropan-2-yl)-3-[[4-[4-[1-(3-methoxypropyl)tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxamide?

The InChIKey is YTDKDMLKTYVKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O3/c1-5-7-23-30-25(28(2,3)37)24(26(29)36)34(23)18-19-8-10-20(11-9-19)21-12-14-22(15-13-21)27-31-32-33-35(27)16-6-17-38-4/h8-15,37H,5-7,16-18H2,1-4H3,(H2,29,36).

What are the key properties of 5-(2-hydroxypropan-2-yl)-3-[[4-[4-[1-(3-methoxypropyl)tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxamide?

5-(2-hydroxypropan-2-yl)-3-[[4-[4-[1-(3-methoxypropyl)tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxamide has a molecular weight of 517.63 g/mol, XLogP of 3.57, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-hydroxypropan-2-yl)-3-[[4-[4-[1-(3-methoxypropyl)tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxamide is sourced from PubChem (CID 176895023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).